[
  {
    "molid": "mol25105",
    "smiles": "Cc1ncc(CO)c(CS)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(CS)c1O",
        "std_free_energy": -5.622852325439453,
        "relative_population": 0.9067998135331988
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(CO)c(CS)c1[O-]",
        "std_free_energy": -3.1655592918395996,
        "relative_population": 0.07768239688590729
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(CS)c1O",
        "std_free_energy": -1.3711662292480469,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(C[S-])c1O",
        "std_free_energy": 0.010538622736930847,
        "relative_population": 0.5452329378146455
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(CS)c1[O-]",
        "std_free_energy": 0.22783756256103516,
        "relative_population": 0.438743154491689
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]